NPASS Natural Product

Natural Product: NPC93666

Natural Product ID:	NPC93666
Common Name:	Gardenoin A
IUPAC Name:
Synonyms:
Molecular Formula:	C30H40O5
Standard InCHIKey:	GHKXTBCFVSTLGB-VVYDSIJPSA-N
Standard InCHI:	InChI=1S/C30H40O5/c1-17-12-20(34-15-17)13-18(2)21-6-8-28(5)23-14-22-25(19(3)26(33)35-22)30(9-7-24(31)32)16-29(23,30)11-10-27(21,28)4/h12,15,18,21-23,25H,3,6-11,13-14,16H2,1-2,4-5H3,(H,31,32)/t18-,21-,22-,23+,25-,27-,28+,29+,30-/m1/s1
Canonical SMILES:	OC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3C[C@@H]3[C@H]1C(=C)C(=O)O3)(C)CC[C@@H]2[C@@H](Cc1occ(c1)C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO7016	Gardenia tubifera	Species	Rubiaceae	Eukaryota	Exudates			PMID[20028108]

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	3
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT845	Cell Line	BT-474	Homo sapiens	IC50	>	5	ug/ml	26200396
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	4.5	ug/ml	DrugMatrix in vitro pharmacology data
NPT323	Cell Line	SW-620	Homo sapiens	IC50	>	5	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	=	1.6	ug/ml	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>	5	ug/ml	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC93666 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	225
0.1-0.2	1081
0.2-0.3	1826
0.3-0.4	3488
0.4-0.5	7772
0.5-0.6	6851
0.6-0.7	8093
0.7-0.8	1363
0.8-0.85	164
0.85-0.9	24
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9786	High Similarity	NPC56731
0.9396	High Similarity	NPC84349
0.8951	High Similarity	NPC202260
0.8808	High Similarity	NPC246164
0.8707	High Similarity	NPC470273
0.8681	High Similarity	NPC307401
0.8675	High Similarity	NPC212257
0.8636	High Similarity	NPC104736
0.863	High Similarity	NPC56197
0.8627	High Similarity	NPC471863
0.8609	High Similarity	NPC234494
0.86	High Similarity	NPC471174
0.86	High Similarity	NPC216755
0.8581	High Similarity	NPC304692
0.8571	High Similarity	NPC155939
0.8571	High Similarity	NPC25351
0.8571	High Similarity	NPC296807
0.8571	High Similarity	NPC141538
0.8562	High Similarity	NPC121615
0.8562	High Similarity	NPC294511
0.8553	High Similarity	NPC470997
0.8535	High Similarity	NPC471003
0.8523	High Similarity	NPC251865
0.8523	High Similarity	NPC238843
0.8523	High Similarity	NPC199044
0.8516	High Similarity	NPC41880
0.8497	Intermediate Similarity	NPC272590
0.8487	Intermediate Similarity	NPC471001
0.8487	Intermediate Similarity	NPC211625
0.8487	Intermediate Similarity	NPC472654
0.8477	Intermediate Similarity	NPC71821
0.8477	Intermediate Similarity	NPC224418
0.8467	Intermediate Similarity	NPC185456
0.8442	Intermediate Similarity	NPC33938
0.8442	Intermediate Similarity	NPC470996
0.8438	Intermediate Similarity	NPC310572
0.8431	Intermediate Similarity	NPC228842
0.8431	Intermediate Similarity	NPC196846
0.8425	Intermediate Similarity	NPC215109
0.8425	Intermediate Similarity	NPC170604
0.8411	Intermediate Similarity	NPC471292
0.8408	Intermediate Similarity	NPC474611
0.8392	Intermediate Similarity	NPC298190
0.8389	Intermediate Similarity	NPC121158
0.8389	Intermediate Similarity	NPC263337
0.8387	Intermediate Similarity	NPC44606
0.8387	Intermediate Similarity	NPC237259
0.8387	Intermediate Similarity	NPC114880
0.8387	Intermediate Similarity	NPC98206
0.8387	Intermediate Similarity	NPC34421
0.838	Intermediate Similarity	NPC59502
0.8366	Intermediate Similarity	NPC195325
0.8365	Intermediate Similarity	NPC283209
0.8365	Intermediate Similarity	NPC285567
0.8355	Intermediate Similarity	NPC302987
0.8344	Intermediate Similarity	NPC195954
0.8344	Intermediate Similarity	NPC88007
0.8344	Intermediate Similarity	NPC7059
0.8344	Intermediate Similarity	NPC194499
0.8333	Intermediate Similarity	NPC92979
0.8333	Intermediate Similarity	NPC267632
0.8333	Intermediate Similarity	NPC473982
0.8313	Intermediate Similarity	NPC261184
0.8311	Intermediate Similarity	NPC90953
0.831	Intermediate Similarity	NPC329707
0.8302	Intermediate Similarity	NPC68848
0.8301	Intermediate Similarity	NPC19747
0.8301	Intermediate Similarity	NPC471007
0.8298	Intermediate Similarity	NPC46536
0.8298	Intermediate Similarity	NPC138139
0.8289	Intermediate Similarity	NPC233763
0.8289	Intermediate Similarity	NPC470999
0.8289	Intermediate Similarity	NPC62799
0.8288	Intermediate Similarity	NPC476947
0.8286	Intermediate Similarity	NPC178382
0.8282	Intermediate Similarity	NPC475237
0.8282	Intermediate Similarity	NPC475641
0.8276	Intermediate Similarity	NPC293253
0.8264	Intermediate Similarity	NPC61788
0.8264	Intermediate Similarity	NPC89133
0.8255	Intermediate Similarity	NPC148374
0.8252	Intermediate Similarity	NPC198904
0.8247	Intermediate Similarity	NPC470998
0.8247	Intermediate Similarity	NPC95526
0.8243	Intermediate Similarity	NPC236532
0.8239	Intermediate Similarity	NPC8389
0.8239	Intermediate Similarity	NPC287559
0.8231	Intermediate Similarity	NPC146872
0.8228	Intermediate Similarity	NPC81405
0.8228	Intermediate Similarity	NPC470118
0.8228	Intermediate Similarity	NPC197137
0.8224	Intermediate Similarity	NPC247221
0.8221	Intermediate Similarity	NPC118086
0.8217	Intermediate Similarity	NPC75310
0.8212	Intermediate Similarity	NPC205071
0.8205	Intermediate Similarity	NPC471002
0.8205	Intermediate Similarity	NPC268905
0.8205	Intermediate Similarity	NPC75906
0.8205	Intermediate Similarity	NPC472672
0.82	Intermediate Similarity	NPC205765
0.8199	Intermediate Similarity	NPC472664
0.8194	Intermediate Similarity	NPC156189
0.8187	Intermediate Similarity	NPC79571
0.8187	Intermediate Similarity	NPC188649
0.8187	Intermediate Similarity	NPC470792
0.8187	Intermediate Similarity	NPC18986
0.8182	Intermediate Similarity	NPC112706
0.8182	Intermediate Similarity	NPC207294
0.8176	Intermediate Similarity	NPC472823
0.8176	Intermediate Similarity	NPC140952
0.8176	Intermediate Similarity	NPC475226
0.8176	Intermediate Similarity	NPC470742
0.817	Intermediate Similarity	NPC346
0.8158	Intermediate Similarity	NPC84479
0.8158	Intermediate Similarity	NPC476944
0.8153	Intermediate Similarity	NPC302054
0.8153	Intermediate Similarity	NPC253201
0.8151	Intermediate Similarity	NPC218838
0.8151	Intermediate Similarity	NPC471006
0.8146	Intermediate Similarity	NPC52412
0.8141	Intermediate Similarity	NPC291150
0.8141	Intermediate Similarity	NPC116717
0.8141	Intermediate Similarity	NPC471000
0.8138	Intermediate Similarity	NPC470278
0.8137	Intermediate Similarity	NPC288602
0.8137	Intermediate Similarity	NPC88841
0.8137	Intermediate Similarity	NPC165218
0.8133	Intermediate Similarity	NPC67003
0.8125	Intermediate Similarity	NPC472299
0.8117	Intermediate Similarity	NPC221809
0.8117	Intermediate Similarity	NPC255414
0.8113	Intermediate Similarity	NPC214495
0.8113	Intermediate Similarity	NPC469847
0.8113	Intermediate Similarity	NPC475066
0.8113	Intermediate Similarity	NPC470119
0.8112	Intermediate Similarity	NPC83178
0.811	Intermediate Similarity	NPC472660
0.8105	Intermediate Similarity	NPC290038
0.8099	Intermediate Similarity	NPC179354
0.8099	Intermediate Similarity	NPC290193
0.8098	Intermediate Similarity	NPC478179
0.8092	Intermediate Similarity	NPC243577
0.8092	Intermediate Similarity	NPC476946
0.8089	Intermediate Similarity	NPC475777
0.8086	Intermediate Similarity	NPC27541
0.8086	Intermediate Similarity	NPC62692
0.8086	Intermediate Similarity	NPC61967
0.8086	Intermediate Similarity	NPC126984
0.8085	Intermediate Similarity	NPC16922
0.8079	Intermediate Similarity	NPC20500
0.8077	Intermediate Similarity	NPC5180
0.8071	Intermediate Similarity	NPC97566
0.8063	Intermediate Similarity	NPC116639
0.8063	Intermediate Similarity	NPC472671
0.8061	Intermediate Similarity	NPC294512
0.8061	Intermediate Similarity	NPC285227
0.8056	Intermediate Similarity	NPC26532
0.8056	Intermediate Similarity	NPC279877
0.8049	Intermediate Similarity	NPC296558
0.8041	Intermediate Similarity	NPC92941
0.8039	Intermediate Similarity	NPC158871
0.8038	Intermediate Similarity	NPC30222
0.8038	Intermediate Similarity	NPC57998
0.8038	Intermediate Similarity	NPC178932
0.8037	Intermediate Similarity	NPC478178
0.8037	Intermediate Similarity	NPC475779
0.8037	Intermediate Similarity	NPC214600
0.8037	Intermediate Similarity	NPC277618
0.8037	Intermediate Similarity	NPC121995
0.8028	Intermediate Similarity	NPC130275
0.8025	Intermediate Similarity	NPC663
0.8025	Intermediate Similarity	NPC14499
0.8025	Intermediate Similarity	NPC476035
0.8025	Intermediate Similarity	NPC472787
0.8025	Intermediate Similarity	NPC224394
0.8025	Intermediate Similarity	NPC475039
0.8025	Intermediate Similarity	NPC18135
0.8025	Intermediate Similarity	NPC471168
0.8024	Intermediate Similarity	NPC167340
0.8013	Intermediate Similarity	NPC69647
0.8013	Intermediate Similarity	NPC125182
0.8013	Intermediate Similarity	NPC470790
0.8013	Intermediate Similarity	NPC253591
0.8013	Intermediate Similarity	NPC470791
0.8	Intermediate Similarity	NPC476943
0.8	Intermediate Similarity	NPC208389
0.8	Intermediate Similarity	NPC120836
0.8	Intermediate Similarity	NPC286038
0.8	Intermediate Similarity	NPC299038
0.8	Intermediate Similarity	NPC223063
0.7988	Intermediate Similarity	NPC270312
0.7987	Intermediate Similarity	NPC34056
0.7987	Intermediate Similarity	NPC46896
0.7987	Intermediate Similarity	NPC469336
0.7987	Intermediate Similarity	NPC35000
0.7986	Intermediate Similarity	NPC246392
0.7986	Intermediate Similarity	NPC290955
0.7975	Intermediate Similarity	NPC308205
0.7975	Intermediate Similarity	NPC56358
0.7975	Intermediate Similarity	NPC29695

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC93666 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	231
0.1-0.2	883
0.2-0.3	1431
0.3-0.4	2370
0.4-0.5	2311
0.5-0.6	1443
0.6-0.7	426
0.7-0.8	64
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8067	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD6273	Approved
0.7987	Intermediate Similarity	NPD5761	Phase 2
0.7987	Intermediate Similarity	NPD5760	Phase 2
0.7917	Intermediate Similarity	NPD6764	Approved
0.7917	Intermediate Similarity	NPD6765	Approved
0.7733	Intermediate Similarity	NPD6784	Approved
0.7733	Intermediate Similarity	NPD6785	Approved
0.7697	Intermediate Similarity	NPD2799	Discontinued
0.76	Intermediate Similarity	NPD8032	Phase 2
0.7586	Intermediate Similarity	NPD8434	Phase 2
0.7576	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD4628	Phase 3
0.75	Intermediate Similarity	NPD6355	Discontinued
0.7485	Intermediate Similarity	NPD8127	Discontinued
0.7484	Intermediate Similarity	NPD2346	Discontinued
0.7434	Intermediate Similarity	NPD4140	Approved
0.7372	Intermediate Similarity	NPD1471	Phase 3
0.7365	Intermediate Similarity	NPD1876	Approved
0.7358	Intermediate Similarity	NPD7236	Approved
0.7342	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7342	Intermediate Similarity	NPD4110	Phase 3
0.7342	Intermediate Similarity	NPD7003	Approved
0.7303	Intermediate Similarity	NPD2313	Discontinued
0.7301	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7301	Intermediate Similarity	NPD7458	Discontinued
0.7278	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7261	Intermediate Similarity	NPD2344	Approved
0.7261	Intermediate Similarity	NPD5763	Approved
0.7261	Intermediate Similarity	NPD5762	Approved
0.7255	Intermediate Similarity	NPD6663	Approved
0.7233	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7229	Intermediate Similarity	NPD7819	Suspended
0.7192	Intermediate Similarity	NPD5585	Approved
0.7171	Intermediate Similarity	NPD6832	Phase 2
0.716	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6005	Phase 3
0.7152	Intermediate Similarity	NPD7028	Phase 2
0.7152	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6006	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD6002	Phase 3
0.7152	Intermediate Similarity	NPD6004	Phase 3
0.7134	Intermediate Similarity	NPD7239	Suspended
0.7133	Intermediate Similarity	NPD1283	Approved
0.7115	Intermediate Similarity	NPD6353	Approved
0.7114	Intermediate Similarity	NPD3972	Approved
0.7105	Intermediate Similarity	NPD5736	Approved
0.7091	Intermediate Similarity	NPD3226	Approved
0.7089	Intermediate Similarity	NPD2935	Discontinued
0.7086	Intermediate Similarity	NPD2797	Approved
0.7083	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7081	Intermediate Similarity	NPD2309	Approved
0.7078	Intermediate Similarity	NPD3268	Approved
0.7073	Intermediate Similarity	NPD920	Approved
0.7067	Intermediate Similarity	NPD5327	Phase 3
0.7051	Intermediate Similarity	NPD5735	Approved
0.7048	Intermediate Similarity	NPD6599	Discontinued
0.7039	Intermediate Similarity	NPD2798	Approved
0.7039	Intermediate Similarity	NPD5647	Approved
0.7025	Intermediate Similarity	NPD4308	Phase 3
0.7024	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7019	Intermediate Similarity	NPD3750	Approved
0.7019	Intermediate Similarity	NPD8166	Discontinued
0.7013	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD6559	Discontinued
0.7	Intermediate Similarity	NPD1608	Approved
0.6987	Remote Similarity	NPD2979	Phase 3
0.6981	Remote Similarity	NPD4477	Approved
0.6981	Remote Similarity	NPD1551	Phase 2
0.6981	Remote Similarity	NPD4476	Approved
0.6971	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD3764	Approved
0.6968	Remote Similarity	NPD6798	Discontinued
0.6954	Remote Similarity	NPD4359	Approved
0.6951	Remote Similarity	NPD2533	Approved
0.6951	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6951	Remote Similarity	NPD2532	Approved
0.6951	Remote Similarity	NPD2534	Approved
0.6941	Remote Similarity	NPD4965	Approved
0.6941	Remote Similarity	NPD4967	Phase 2
0.6941	Remote Similarity	NPD4966	Approved
0.6933	Remote Similarity	NPD1281	Approved
0.6933	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD6007	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD3748	Approved
0.6913	Remote Similarity	NPD3412	Clinical (unspecified phase)
0.6913	Remote Similarity	NPD1778	Approved
0.6903	Remote Similarity	NPD7095	Approved
0.6901	Remote Similarity	NPD3749	Approved
0.6901	Remote Similarity	NPD7075	Discontinued
0.6899	Remote Similarity	NPD6653	Approved
0.6897	Remote Similarity	NPD1241	Discontinued
0.6887	Remote Similarity	NPD9717	Approved
0.6879	Remote Similarity	NPD4060	Phase 1
0.6879	Remote Similarity	NPD4307	Phase 2
0.6875	Remote Similarity	NPD2438	Suspended
0.6875	Remote Similarity	NPD6100	Approved
0.6875	Remote Similarity	NPD6099	Approved
0.6867	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6863	Remote Similarity	NPD3266	Approved
0.6863	Remote Similarity	NPD6362	Approved
0.6863	Remote Similarity	NPD3267	Approved
0.6863	Remote Similarity	NPD1203	Approved
0.686	Remote Similarity	NPD6234	Discontinued
0.6859	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD7097	Phase 1
0.6852	Remote Similarity	NPD1243	Approved
0.6851	Remote Similarity	NPD8055	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD5691	Approved
0.6842	Remote Similarity	NPD7768	Phase 2
0.6839	Remote Similarity	NPD6808	Phase 2
0.6835	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD4870	Approved
0.6815	Remote Similarity	NPD7961	Discontinued
0.6805	Remote Similarity	NPD7411	Suspended
0.68	Remote Similarity	NPD17	Approved
0.68	Remote Similarity	NPD4626	Approved
0.68	Remote Similarity	NPD2932	Approved
0.68	Remote Similarity	NPD3019	Approved
0.679	Remote Similarity	NPD970	Clinical (unspecified phase)
0.679	Remote Similarity	NPD5958	Discontinued
0.679	Remote Similarity	NPD4534	Discontinued
0.6788	Remote Similarity	NPD6799	Approved
0.6784	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD7199	Phase 2
0.6779	Remote Similarity	NPD1894	Discontinued
0.677	Remote Similarity	NPD2531	Phase 2
0.677	Remote Similarity	NPD2796	Approved
0.6768	Remote Similarity	NPD3887	Approved
0.6765	Remote Similarity	NPD37	Approved
0.6763	Remote Similarity	NPD919	Approved
0.6755	Remote Similarity	NPD3496	Discontinued
0.6752	Remote Similarity	NPD411	Approved
0.6752	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6748	Remote Similarity	NPD2800	Approved
0.6744	Remote Similarity	NPD7058	Phase 2
0.6744	Remote Similarity	NPD7057	Phase 3
0.6744	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD7315	Approved
0.6742	Remote Similarity	NPD5844	Phase 1
0.674	Remote Similarity	NPD8313	Approved
0.674	Remote Similarity	NPD8312	Approved
0.6733	Remote Similarity	NPD1651	Approved
0.6731	Remote Similarity	NPD2614	Approved
0.673	Remote Similarity	NPD447	Suspended
0.6727	Remote Similarity	NPD7440	Discontinued
0.6724	Remote Similarity	NPD5494	Approved
0.671	Remote Similarity	NPD4624	Approved
0.6709	Remote Similarity	NPD4062	Phase 3
0.6709	Remote Similarity	NPD6233	Phase 2
0.6708	Remote Similarity	NPD7033	Discontinued
0.6707	Remote Similarity	NPD5049	Phase 3
0.6706	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD7184	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD7008	Discontinued
0.6687	Remote Similarity	NPD1549	Phase 2
0.6687	Remote Similarity	NPD6143	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD2651	Approved
0.6686	Remote Similarity	NPD2649	Approved
0.6685	Remote Similarity	NPD7228	Approved
0.6685	Remote Similarity	NPD7799	Discontinued
0.6667	Remote Similarity	NPD6280	Approved
0.6667	Remote Similarity	NPD6801	Discontinued
0.6667	Remote Similarity	NPD6279	Approved
0.6667	Remote Similarity	NPD2354	Approved
0.6667	Remote Similarity	NPD6844	Discontinued
0.6648	Remote Similarity	NPD7229	Phase 3
0.6647	Remote Similarity	NPD3882	Suspended
0.6647	Remote Similarity	NPD4378	Clinical (unspecified phase)
0.6645	Remote Similarity	NPD3023	Approved
0.6645	Remote Similarity	NPD3026	Approved
0.663	Remote Similarity	NPD7685	Pre-registration
0.6629	Remote Similarity	NPD7473	Discontinued
0.6628	Remote Similarity	NPD2393	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD4618	Approved
0.6625	Remote Similarity	NPD4622	Approved
0.6623	Remote Similarity	NPD3024	Approved
0.6623	Remote Similarity	NPD3025	Approved
0.6608	Remote Similarity	NPD6677	Suspended
0.6608	Remote Similarity	NPD6873	Phase 2
0.6606	Remote Similarity	NPD1878	Clinical (unspecified phase)
0.6603	Remote Similarity	NPD1019	Discontinued
0.66	Remote Similarity	NPD8404	Phase 2
0.6595	Remote Similarity	NPD7693	Approved
0.6592	Remote Similarity	NPD7177	Discontinued
0.6592	Remote Similarity	NPD6620	Discovery
0.6591	Remote Similarity	NPD6959	Discontinued
0.659	Remote Similarity	NPD2296	Approved
0.659	Remote Similarity	NPD5402	Approved
0.6585	Remote Similarity	NPD2424	Discontinued
0.6584	Remote Similarity	NPD2157	Approved
0.658	Remote Similarity	NPD7497	Discontinued
0.6577	Remote Similarity	NPD7157	Approved
0.6573	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD6315	Phase 2
0.6568	Remote Similarity	NPD5403	Approved

Structure

NPC93666 OpenBabel07101719252D 35 40 0 0 1 0 0 0 0 0999 V2000 7.6769 0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9885 -2.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -2.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 -1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2157 -0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0078 0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 -1.9612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6065 -0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -2.1691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3497 -1.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 3 19 2 0 0 0 0 4 27 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 28 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 20 2 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 2 1 1 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 34 1 0 0 0 0 21 27 1 1 0 0 0 22 14 1 1 0 0 0 22 25 1 0 0 0 0 22 35 1 0 0 0 0 23 28 1 6 0 0 0 23 29 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 30 1 1 0 0 0 26 33 2 0 0 0 0 26 35 1 0 0 0 0 27 28 1 1 0 0 0 28 5 1 6 0 0 0 29 30 1 6 0 0 0 30 9 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44627501
ChEMBL	CHEMBL1087147
ZINC

Physicochemical Properties

Molecular Weight:	480.29
ALogP:	1.5748
MLogP:	4.21
XLogP:	8.112
# Rotatable Bonds:	11
Polar Surface Area:	76.74
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	35

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